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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:18 UTC

Update Date

2023-02-21 17:19:25 UTC

HMDB ID

HMDB0030029

Secondary Accession Numbers

HMDB30029

Metabolite Identification

Common Name

Isopentyl isopentanoate

Description

Isopentyl isopentanoate, also known as iso-amyl isovalerate or 3-methylbutyl isovalerate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Isopentyl isopentanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0030029
     RDKit          3D
Isopentyl isopentanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.2632    0.8992   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -0.3195   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -1.2738    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    0.1374   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -0.9729    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -0.4480    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    0.4846   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.9137   -1.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    1.0114    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    0.0277    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.7286    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.5783   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079    0.6272   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    1.0966    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    1.7707   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -0.7865   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -0.8547    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -2.1897    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -1.4955    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    0.5541    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    0.9644   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -1.7096    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -1.5113   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.9421   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    1.3345    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.8011    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    0.0824    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    0.9966    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    1.6874    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428   -1.6931   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -0.3568   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -0.2677   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HMDB0030029
     RDKit          3D
Isopentyl isopentanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.2632    0.8992   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -0.3195   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -1.2738    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    0.1374   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -0.9729    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -0.4480    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    0.4846   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.9137   -1.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    1.0114    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    0.0277    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.7286    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.5783   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079    0.6272   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    1.0966    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    1.7707   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -0.7865   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -0.8547    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -2.1897    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -1.4955    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    0.5541    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    0.9644   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -1.7096    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -1.5113   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.9421   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    1.3345    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.8011    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    0.0824    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    0.9966    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    1.6874    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428   -1.6931   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -0.3568   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -0.2677   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       4.026   3.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.682   2.627   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.654   1.085   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.361   3.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.014   2.670   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.304   3.463   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.011   1.134   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.358   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.358  -1.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.692  -1.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.692  -3.463   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.026  -1.154   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0030029
HETATM    1  C1  UNL     1      -4.263   0.899  -0.557  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.363  -0.319  -0.525  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.926  -1.274   0.489  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.012   0.137  -0.044  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.005  -0.973   0.048  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.215  -0.448   0.501  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.983   0.485  -0.154  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.578   0.914  -1.271  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.264   1.011   0.381  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.382   0.028   0.347  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.620   0.729   0.911  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.698  -0.578  -0.968  1.00  0.00           C  
HETATM   13  H1  UNL     1      -5.208   0.627  -1.088  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.579   1.097   0.490  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.830   1.771  -1.056  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.324  -0.787  -1.527  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.871  -0.855   1.496  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.293  -2.190   0.470  1.00  0.00           H  
HETATM   19  H7  UNL     1      -4.980  -1.496   0.220  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.127   0.554   0.977  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.680   0.964  -0.697  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.349  -1.710   0.831  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.883  -1.511  -0.916  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.545   1.942  -0.165  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.155   1.335   1.455  1.00  0.00           H  
HETATM   26  H14 UNL     1       3.120  -0.801   1.059  1.00  0.00           H  
HETATM   27  H15 UNL     1       5.179   0.082   1.623  1.00  0.00           H  
HETATM   28  H16 UNL     1       5.267   0.997   0.048  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.360   1.687   1.413  1.00  0.00           H  
HETATM   30  H18 UNL     1       3.743  -1.693  -0.908  1.00  0.00           H  
HETATM   31  H19 UNL     1       2.889  -0.357  -1.712  1.00  0.00           H  
HETATM   32  H20 UNL     1       4.693  -0.268  -1.364  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4   16
CONECT    3   17   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   24   25
CONECT   10   11   12   26
CONECT   11   27   28   29
CONECT   12   30   31   32
END

HMDB0030029
     RDKit          3D
Isopentyl isopentanoate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -4.2632    0.8992   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3627   -0.3195   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -1.2738    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    0.1374   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -0.9729    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -0.4480    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    0.4846   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.9137   -1.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    1.0114    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    0.0277    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.7286    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985   -0.5783   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079    0.6272   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    1.0966    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    1.7707   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -0.7865   -1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8711   -0.8547    1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -2.1897    0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -1.4955    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    0.5541    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    0.9644   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -1.7096    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -1.5113   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.9421   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    1.3345    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.8011    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1794    0.0824    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    0.9966    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    1.6874    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428   -1.6931   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -0.3568   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6930   -0.2677   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isopentyl isopentanoic acid	Generator
3-Methylbutanoic acid 3-methylbutyl ester	HMDB
3-Methylbutyl 3-methylbutanoate	HMDB
3-Methylbutyl 3-methylbutyrate	HMDB
3-Methylbutyl isovalerate	HMDB
Apple essence	HMDB
Apple oil	HMDB
Butanoic acid, 3-methyl-, 3-methylbutyl ester	HMDB
FEMA 2085	HMDB
iso-Amyl isovalerate	HMDB
Isoamyl 3-methylbutanoate	HMDB
Isoamyl 3-methylbutyrate	HMDB
Isoamyl isopentanoate	HMDB
Isoamyl isovalerate	HMDB
Isoamyl isovalerianate	HMDB
Isoamyl valerianate	HMDB
Isopentyl 3-methylbutanoate	HMDB
Isopentyl 3-methylbutyrate	HMDB
Isopentyl alcohol, isovalerate	HMDB
Isopentyl isovalerate	HMDB
Isovaleric acid, isopentyl ester	HMDB
Solusterol	HMDB

Chemical Formula

C₁₀H₂₀O₂

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

IUPAC Name

3-methylbutyl 3-methylbutanoate

Traditional Name

apple oil

CAS Registry Number

659-70-1

SMILES

CC(C)CCOC(=O)CC(C)C

InChI Identifier

InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3

InChI Key

XINCECQTMHSORG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty acid ester (CHEBI:31727 )

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030029)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030029)

Source

Endogenous

Endogenous (HMDB: HMDB0030029)

Plant

Plant (HMDB: HMDB0030029)

Animal

Animal (HMDB: HMDB0030029)

Exogenous

Food

Food (HMDB: HMDB0030029)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Herb and spice

Herb

Spearmint (FooDB: FOOD00112)
Orange mint (FooDB: FOOD00110)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0030029)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030029)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030029)

Lipid metabolism pathway (HMDB: HMDB0030029)

Cellular process

Cell signaling (HMDB: HMDB0030029)

Biochemical process

Lipid transport (HMDB: HMDB0030029)

Role

Biological role

Energy source (HMDB: HMDB0030029)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030029)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0030029)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	190.00 to 191.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	44.59 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.530 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	3.38	ALOGPS
logP	2.97	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	49.61 m³·mol⁻¹	ChemAxon
Polarizability	20.89 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.865	31661259
DarkChem	[M-H]-	138.012	31661259
DeepCCS	[M+H]+	148.813	30932474
DeepCCS	[M-H]-	146.075	30932474
DeepCCS	[M-2H]-	182.518	30932474
DeepCCS	[M+Na]+	157.989	30932474
AllCCS	[M+H]+	142.3	32859911
AllCCS	[M+H-H2O]+	138.7	32859911
AllCCS	[M+NH4]+	145.7	32859911
AllCCS	[M+Na]+	146.7	32859911
AllCCS	[M-H]-	143.8	32859911
AllCCS	[M+Na-2H]-	145.8	32859911
AllCCS	[M+HCOO]-	148.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isopentyl isopentanoate	CC(C)CCOC(=O)CC(C)C	1300.3	Standard polar	33892256
Isopentyl isopentanoate	CC(C)CCOC(=O)CC(C)C	1072.2	Standard non polar	33892256
Isopentyl isopentanoate	CC(C)CCOC(=O)CC(C)C	1118.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Isopentyl isopentanoate EI-B (Non-derivatized)	splash10-00dl-9000000000-85cd3d65446dc9af8115	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isopentyl isopentanoate EI-B (Non-derivatized)	splash10-05fu-9000000000-2a19de7644662f7b1eb3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isopentyl isopentanoate EI-B (Non-derivatized)	splash10-00dl-9000000000-85cd3d65446dc9af8115	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isopentyl isopentanoate EI-B (Non-derivatized)	splash10-05fu-9000000000-2a19de7644662f7b1eb3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopentyl isopentanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-e77844544f858ff2970e	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopentyl isopentanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isopentyl isopentanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00dl-9000000000-7fd51ed37d362ffdad27	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl isopentanoate 10V, Positive-QTOF	splash10-00di-6900000000-5e893155c04acdbd44b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl isopentanoate 20V, Positive-QTOF	splash10-00di-9100000000-7a142ffa7df10eb190b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl isopentanoate 40V, Positive-QTOF	splash10-0abc-9000000000-2263caba0aae6000ab6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl isopentanoate 10V, Negative-QTOF	splash10-00e9-7900000000-62a2de36f13945cf6698	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl isopentanoate 20V, Negative-QTOF	splash10-0ue9-9600000000-ee2ea0da51bfd61361a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl isopentanoate 40V, Negative-QTOF	splash10-0a59-9100000000-c65e37ddcd0b1503c88e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl isopentanoate 10V, Positive-QTOF	splash10-00dr-9300000000-791be8c812fdc65ef64d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl isopentanoate 20V, Positive-QTOF	splash10-000l-9000000000-8b4ea5b9e875de9ec522	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl isopentanoate 40V, Positive-QTOF	splash10-052f-9000000000-5202fbc709cf8d1365a3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl isopentanoate 10V, Negative-QTOF	splash10-00di-1900000000-30e7ef93fc48bb2af353	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl isopentanoate 20V, Negative-QTOF	splash10-0feb-9500000000-eff626732f3546eb0f4a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isopentyl isopentanoate 40V, Negative-QTOF	splash10-001i-9000000000-cb85a887003656158795	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001327

KNApSAcK ID

Not Available

Chemspider ID

12093

KEGG Compound ID

C12289

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12613

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1003561

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isopentyl isopentanoate (HMDB0030029)

MOL for HMDB0030029 (Isopentyl isopentanoate)

3D MOL for HMDB0030029 (Isopentyl isopentanoate)

3D SDF for HMDB0030029 (Isopentyl isopentanoate)

3D-SDF for HMDB0030029 (Isopentyl isopentanoate)

PDB for HMDB0030029 (Isopentyl isopentanoate)

3D PDB for HMDB0030029 (Isopentyl isopentanoate)

SMILES for HMDB0030029 (Isopentyl isopentanoate)

INCHI for HMDB0030029 (Isopentyl isopentanoate)

Structure for HMDB0030029 (Isopentyl isopentanoate)

3D Structure for HMDB0030029 (Isopentyl isopentanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra